2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 790526
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(C(F)(F)F)cccc1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-20-11(13(23)21(2)14(20)24)7-12(22)19-8-9-5-3-4-6-10(9)15(16,17)18/h3-6,11H,7-8H2,1-2H3,(H,19,22)
• InChIKey: CZPWEQUCGAVNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[2-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.616942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.943139
• LogD (pH = 7.4): 0.9431388
• Log P: 0.9431391
• 摩尔折射率: 78.674 cm^3
• 极化性: 29.264402 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.82
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5